1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea

C15H20F3N7OS — CID 4777356

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C(F)(F)F)cc2C)c1C
InChIInChI=1S/C15H20F3N7OS/c1-4-24-10(3)11(8-19-24)20-14(27)22-21-13(26)5-6-25-9(2)7-12(23-25)15(16,17)18/h7-8H,4-6H2,1-3H3,(H,21,26)(H2,20,22,27)
InChIKeyUPKQGXXCSFWPHP-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.14
Rot. Bonds5

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea (PubChem CID 4777356) has the molecular formula C15H20F3N7OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea
PubChem CID4777356
Molecular FormulaC15H20F3N7OS
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C(F)(F)F)cc2C)c1C
InChIInChI=1S/C15H20F3N7OS/c1-4-24-10(3)11(8-19-24)20-14(27)22-21-13(26)5-6-25-9(2)7-12(23-25)15(16,17)18/h7-8H,4-6H2,1-3H3,(H,21,26)(H2,20,22,27)
InChIKeyUPKQGXXCSFWPHP-UHFFFAOYSA-N
XLogP2.14
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea (CID 4777356) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea is CCn1ncc(NC(=S)NNC(=O)CCn2nc(C(F)(F)F)cc2C)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
The InChIKey is UPKQGXXCSFWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N7OS/c1-4-24-10(3)11(8-19-24)20-14(27)22-21-13(26)5-6-25-9(2)7-12(23-25)15(16,17)18/h7-8H,4-6H2,1-3H3,(H,21,26)(H2,20,22,27).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea has a molecular weight of 403.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea is sourced from PubChem (CID 4777356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).